Molecule card · MolClass #20257

1783

1783: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20257
InChIKey: BIORCEZFBREAOO-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)c3cccnc3
Standard InChI: InChI=1S/C22H22N4O3/c1-2-29-19-11-16(15-4-3-9-25-13-15)10-17(12-19)20(22(27)28)26-18-7-5-14(6-8-18)21(23)24/h3-13,20,26H,2H2,1H3,(H3,23,24)(H,27,28)
Stored Murcko scaffold: n1cccc(c1)-c2cccc(c2)CNc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.095; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1783